SEQ2FUN

BioLiP

PDB CCD ID: AOM
Number of entries in BioLiP: 4
Chemical formula: C19 H32 O2
InChI: InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKey: CBMYJHIOYJEBSB-YSZCXEEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)CC[C]34C)[CH]1CC[CH]2O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 1.5.0CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O
ACDLabs 10.04OC4CC3C(C1C(C2C(C)(CC1)C(O)CC2)CC3)(C)CC4
Name:5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL
ChEMBL: CHEMBL316048
DrugBank: DB03882
ZINC: ZINC000003814412
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).